CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109240_t0 (9913)

Formula C₂₁H₂₆N₄O₆S

MW 462.52

InChIKey LSTZHXPNRNWHFC-ZVNAXFNBNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.23

logP 3.64

PSA 143.09

MR 123.315

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -150.9644

PM7_Total_Energy_ev -5622.18229

PM7_Electronic_Energy_ev -44305.94174

PM7_Dipole_Debye 9.20255

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.078

PM7_LUMO_Energy_ev -1.638

PM7_COSMO_Area_square_ang 463.77

PM7_COSMO_Volue_cubic_ang 512.18

PM7_Electron_Affinity_ev 1.638

PM7_Ionization_Energy_ev 9.078

PM7_Energy_Gap_ev 7.44

PM7_Global_Hardness_ev 3.72

PM7_Global_Softness_ev 0.26881720430107525

PM7_Chemical_Potential_ev -5.358

PM7_Electronigativity_ev 5.358

PM7_Back_Donation_Energy_ev -0.93

PM7_Electrophilicity_ev 3.858624193548387

OPENEYE_Name ethyl 4-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propylsulfonyl]piperidine-1-carboxylate

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)/f/h22,26H

InChI_3D 1S/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)

AuxInfo 1/1/N:17,19,18,2,1,12,13,14,15,20,21,3,7,4,6,16,5,8,9,10,11,24,22,23,25,29,26,27,28,31,30,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s17;s18;s18;s8d10;d9s10;s5s9;s11s14s15;d11;;;s10;s6s20;s11s19;s16s21d27d28;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.4357,-9.9436,0;-1.1591,-8.5707,0;-2.4909,-7.4587,0;-1.8034,-9.3423,0;-3.1352,-8.2303,0;-1.5061,-7.6328,0;-4.3733,-12.4176,0;-1.5115,-3.8828,0;-3.7324,-11.65,0;-1.5129,-2.8829,0;-1.51,-4.8828,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.7947,-9.176,0;-4.4209,-9.7723,0;-2.5086,-5.8843,0;-.5086,-5.8814,0;6.0234,-.505,0;-1.5143,-1.8829,0;-3.0914,-10.8824,0;-1.5086,-5.8828,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.7272,-8.3189,0;-.8365,-8.9527,0;-2.9243,-7.2093,0;-2.3201,-6.9888,0;-1.3693,-9.5904,0;-1.9715,-9.8132,0;-3.5686,-8.4796,0;-3.4567,-7.8474,0;-1.014,-7.5444,0;-3.9895,-12.7381,0;-4.7571,-12.0971,0;-4.6938,-12.8014,0;-1.0115,-3.8821,0;-2.0115,-3.8836,0;-4.1162,-11.3295,0;-3.3486,-11.9705,0;-2.0129,-2.8836,0;-1.0129,-2.8821,0;-1.01,-4.8821,0;-2.01,-4.8836,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL109240_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t0.sdf

Formula	C₂₁H₂₆N₄O₆S
MW	462.52
InChIKey	LSTZHXPNRNWHFC-ZVNAXFNBNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.23
logP	3.64
PSA	143.09
MR	123.315
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-150.9644
PM7_Total_Energy_ev	-5622.18229
PM7_Electronic_Energy_ev	-44305.94174
PM7_Dipole_Debye	9.20255
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.078
PM7_LUMO_Energy_ev	-1.638
PM7_COSMO_Area_square_ang	463.77
PM7_COSMO_Volue_cubic_ang	512.18
PM7_Electron_Affinity_ev	1.638
PM7_Ionization_Energy_ev	9.078
PM7_Energy_Gap_ev	7.44
PM7_Global_Hardness_ev	3.72
PM7_Global_Softness_ev	0.26881720430107525
PM7_Chemical_Potential_ev	-5.358
PM7_Electronigativity_ev	5.358
PM7_Back_Donation_Energy_ev	-0.93
PM7_Electrophilicity_ev	3.858624193548387
OPENEYE_Name	ethyl 4-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propylsulfonyl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)/f/h22,26H
InChI_3D	1S/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)
AuxInfo	1/1/N:17,19,18,2,1,12,13,14,15,20,21,3,7,4,6,16,5,8,9,10,11,24,22,23,25,29,26,27,28,31,30,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s17;s18;s18;s8d10;d9s10;s5s9;s11s14s15;d11;;;s10;s6s20;s11s19;s16s21d27d28;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s24;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.4357,-9.9436,0;-1.1591,-8.5707,0;-2.4909,-7.4587,0;-1.8034,-9.3423,0;-3.1352,-8.2303,0;-1.5061,-7.6328,0;-4.3733,-12.4176,0;-1.5115,-3.8828,0;-3.7324,-11.65,0;-1.5129,-2.8829,0;-1.51,-4.8828,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.7947,-9.176,0;-4.4209,-9.7723,0;-2.5086,-5.8843,0;-.5086,-5.8814,0;6.0234,-.505,0;-1.5143,-1.8829,0;-3.0914,-10.8824,0;-1.5086,-5.8828,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.7272,-8.3189,0;-.8365,-8.9527,0;-2.9243,-7.2093,0;-2.3201,-6.9888,0;-1.3693,-9.5904,0;-1.9715,-9.8132,0;-3.5686,-8.4796,0;-3.4567,-7.8474,0;-1.014,-7.5444,0;-3.9895,-12.7381,0;-4.7571,-12.0971,0;-4.6938,-12.8014,0;-1.0115,-3.8821,0;-2.0115,-3.8836,0;-4.1162,-11.3295,0;-3.3486,-11.9705,0;-2.0129,-2.8836,0;-1.0129,-2.8821,0;-1.01,-4.8821,0;-2.01,-4.8836,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL109240_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t0.sdf